(1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C47H59N3O5 — CID 163158784

About (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163158784) has the molecular formula C47H59N3O5 and a molecular weight of 746.01 g/mol. Its IUPAC name is (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 163158784
• Molecular Formula: C47H59N3O5
• Molecular Weight: 746.01 g/mol
• Exact Mass: 745.45
• IUPAC Name: (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCC[C@@H]([C@H]1C[C@H](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)Cc1cc(C(C)C)c[nH]1
• InChI: InChI=1S/C47H59N3O5/c1-5-9-40(43(52)25-37-22-36(28-50-37)29(2)3)35-20-31(18-30-16-17-49-47(48)21-30)19-33-13-15-39(32-10-7-6-8-11-32)41-27-45(54)46(55-4)24-34(41)12-14-38(51)26-44(53)42(33)23-35/h6-8,10-11,16,21-22,24,27-29,31,33,35,39-40,42-43,49-50,52,54H,5,9,12,14,17-20,23,25-26,48H2,1-4H3/t31-,33-,35+,39-,40+,42-,43-/m1/s1
• InChIKey: QFBILIIJZHCCNE-PBLAJGGBSA-N
• XLogP: 7.85
• TPSA: 137.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.01
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163158784) is (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCC[C@@H]([C@H]1C[C@H](CC2=CCNC(N)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)[C@@H]2C1)[C@H](O)Cc1cc(C(C)C)c[nH]1.

What is the InChIKey of (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is QFBILIIJZHCCNE-PBLAJGGBSA-N. The full InChI is InChI=1S/C47H59N3O5/c1-5-9-40(43(52)25-37-22-36(28-50-37)29(2)3)35-20-31(18-30-16-17-49-47(48)21-30)19-33-13-15-39(32-10-7-6-8-11-32)41-27-45(54)46(55-4)24-34(41)12-14-38(51)26-44(53)42(33)23-35/h6-8,10-11,16,21-22,24,27-29,31,33,35,39-40,42-43,49-50,52,54H,5,9,12,14,17-20,23,25-26,48H2,1-4H3/t31-,33-,35+,39-,40+,42-,43-/m1/s1.

What are the key properties of (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

(1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 746.01 g/mol, XLogP of 7.85, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,16R,18S,20S)-20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7-hydroxy-18-[(2R,3S)-2-hydroxy-1-(4-propan-2-yl-1H-pyrrol-2-yl)hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163158784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).